methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

• ChemBase ID: 120198
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)OC)C.Cl
• Canonical SMILES: COC(=O)C1Cc2ccccc2CN1C.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15-2;/h3-6,11H,7-8H2,1-2H3;1H
• InChIKey: CDFDITDRYGFMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate hydrochloride
• Synonyms: methyl 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

Database IDs

• PubChem SID: 162214551
• PubChem CID: 56763466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8985955
• LogD (pH = 7.4): 1.754649
• Log P: 1.7903647
• Molar Refractivity: 58.5093 cm^3
• Polarizability: 22.932482 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds